(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid

C31H39O4PSi — CID 87454435

About (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid (PubChem CID 87454435) has the molecular formula C31H39O4PSi and a molecular weight of 534.71 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid
• PubChem CID: 87454435
• Molecular Formula: C31H39O4PSi
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.24
• IUPAC Name: (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid
• SMILES: CC(C(=O)O)[C@@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H39O4PSi/c1-24(30(33)34)29(35-37(5,6)31(2,3)4)22-25(32)23-36(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,23-24,29H,22H2,1-6H3,(H,33,34)/t24?,29-/m1/s1
• InChIKey: PKPFHUHMCZDZLP-HOINCLMKSA-N
• XLogP: 5.85
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid?

The IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid (CID 87454435) is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid.

What is the SMILES notation for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid?

The canonical SMILES for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid is CC(C(=O)O)[C@@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid?

The InChIKey is PKPFHUHMCZDZLP-HOINCLMKSA-N. The full InChI is InChI=1S/C31H39O4PSi/c1-24(30(33)34)29(35-37(5,6)31(2,3)4)22-25(32)23-36(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,23-24,29H,22H2,1-6H3,(H,33,34)/t24?,29-/m1/s1.

What are the key properties of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid?

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid has a molecular weight of 534.71 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid is sourced from PubChem (CID 87454435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).